Selected ADME-related properties of inhibitors of M^pro of SARS-CoV-2 predicted with help of QikProp⁵⁸.

Inhibitor	vRoFa	log Po/wb	log Swatc	log KHSAd	P caco e	#metabf	HOAg	log HERGh	#starsi
13bj	2	2.5	−3.8	−0.4	78	6	50	−4.2	0
11nk	1	3.2	−3.3	−0.1	56	4	64	−3.0	0
11rk	1	3.9	−3.9	0.2	50	4	67	−3.1	0
C31	3	2.8	−3.5	−0.1	68	9	37	−4.8	5
C33	3	3.0	−3.7	0.1	68	9	38	−4.5	4
C34	3	3.2	−4.0	0.2	104	9	43	−4.5	1

^aNumber of violations of Lipinski's rule of five⁶² and drug-like character of compounds. The rule requires that: M_w < 500 Da, log P_o/w < 5, #HB_don ≤ 5, #HB_acc ≤ 10. Optimum range of values: vRoF ≤ 4.

^bLogarithm of predicted octanol/water partition coefficient. Optimum range of values: −2.0 to +6.5.

^cLogarithm of predicted aqueous solubility (S in [mol dm⁻³]) gives the concentration of the solute in a saturated solution that is in equilibrium with the crystalline solid. Optimum range of values: −6.5 to +0.5.

^dLogarithm of predicted binding constant to human serum albumin. Optimum range of values: −1.5 to +1.5.

^ePredicted apparent gut/blood barrier permeability by passive transport in [nm s⁻¹] using the Caco-2 cells model. Optimum range of values: P_caco < 25 nm s⁻¹ is poor, P_caco > 500 nm s⁻¹ is great.

^fNumber of likely metabolic reactions.

^gPredicted human oral absorption expressed in %. Optimum range of values: HOA > 80% is high, HOA < 25% is poor.

^hLogarithm of predicted IC₅₀ value for blockage of the HERG K⁺ channels. Optimum range of values: concern if log HERG <−5.

ⁱNumber of property or descriptor values that fall outside the 95% range of similar values of known drugs for 24 descriptors calculated in QikProp⁵⁸ (the remaining 15 calculated descriptors are not shown) documents drug-like character and pharmacokinetic profile of a compound. Optimum range of values: 0–5.

^jTaken from ref. 12.

^kTaken from ref. 23.